REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eb9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHXXXXKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 V N 5.454 125.358 119.914 -0.017 0.000 2.623 1 V HA 0.689 1.754 4.120 -5.091 0.000 0.304 1 V C -1.098 174.937 176.094 -0.098 0.000 1.054 1 V CA -0.639 61.654 62.300 -0.012 0.000 0.882 1 V CB 1.996 33.825 31.823 0.010 0.000 1.002 1 V HN 0.827 nan 8.190 nan 0.000 0.424 2 L N 3.694 124.811 121.223 -0.177 0.000 2.334 2 L HA 0.634 1.919 4.340 -5.091 0.000 0.275 2 L C 0.753 177.515 176.870 -0.180 0.000 1.036 2 L CA 0.278 54.880 54.840 -0.398 0.000 0.807 2 L CB 2.055 43.400 42.059 -1.191 0.000 1.231 2 L HN 0.844 nan 8.230 nan 0.000 0.438 3 S N 0.239 115.855 115.700 -0.141 0.000 2.593 3 S HA 0.134 1.549 4.470 -5.091 0.000 0.269 3 S C 0.996 175.643 174.600 0.078 0.000 1.334 3 S CA -0.208 57.986 58.200 -0.010 0.000 1.015 3 S CB 0.954 64.141 63.200 -0.022 0.000 0.912 3 S HN 0.663 nan 8.310 nan 0.000 0.541 4 E N 2.178 122.473 120.200 0.159 0.000 2.085 4 E HA -0.058 1.238 4.350 -5.091 0.000 0.194 4 E C 2.038 178.733 176.600 0.158 0.000 0.994 4 E CA 1.978 58.512 56.400 0.222 0.000 0.801 4 E CB -1.197 28.589 29.700 0.143 0.000 0.743 4 E HN 0.863 nan 8.360 nan 0.000 0.453 5 G N 0.345 109.191 108.800 0.076 0.000 2.469 5 G HA2 -0.338 0.568 3.960 -5.091 0.000 0.219 5 G HA3 -0.338 0.568 3.960 -5.091 0.000 0.219 5 G C 1.467 176.385 174.900 0.029 0.000 1.150 5 G CA 1.013 46.139 45.100 0.043 0.000 0.763 5 G HN 0.410 nan 8.290 nan 0.000 0.561 6 E N -0.518 119.665 120.200 -0.029 0.000 2.110 6 E HA -0.129 1.166 4.350 -5.091 0.000 0.193 6 E C 2.206 178.765 176.600 -0.068 0.000 0.988 6 E CA 0.720 57.056 56.400 -0.108 0.000 0.804 6 E CB -0.209 29.347 29.700 -0.240 0.000 0.745 6 E HN 0.732 nan 8.360 nan 0.000 0.458 7 W N 1.223 122.525 121.300 0.005 0.000 2.363 7 W HA -0.182 1.421 4.660 -5.095 0.000 0.296 7 W C 2.543 179.079 176.519 0.028 0.000 1.212 7 W CA 0.226 57.573 57.345 0.004 0.000 1.260 7 W CB 0.077 29.525 29.460 -0.019 0.000 1.131 7 W HN 0.058 nan 8.180 nan 0.000 0.530 8 Q N 0.296 120.250 119.800 0.257 0.000 2.124 8 Q HA -0.162 1.123 4.340 -5.091 0.000 0.202 8 Q C 2.199 178.304 176.000 0.174 0.000 0.977 8 Q CA 1.375 57.283 55.803 0.176 0.000 0.850 8 Q CB -1.038 27.765 28.738 0.107 0.000 0.901 8 Q HN 0.455 nan 8.270 nan 0.000 0.429 9 L N -0.450 120.855 121.223 0.137 0.000 2.046 9 L HA -0.165 1.121 4.340 -5.091 0.000 0.208 9 L C 2.410 179.424 176.870 0.241 0.000 1.077 9 L CA 0.829 55.762 54.840 0.155 0.000 0.747 9 L CB -0.607 41.498 42.059 0.077 0.000 0.896 9 L HN 0.034 nan 8.230 nan 0.000 0.432 10 V N 0.196 120.244 119.914 0.224 0.000 2.295 10 V HA -0.279 0.787 4.120 -5.091 0.000 0.246 10 V C 2.378 178.653 176.094 0.301 0.000 1.049 10 V CA 1.645 64.109 62.300 0.272 0.000 1.024 10 V CB -0.351 31.618 31.823 0.244 0.000 0.648 10 V HN 0.348 nan 8.190 nan 0.000 0.447 11 L N -0.779 120.609 121.223 0.276 0.000 2.141 11 L HA -0.170 1.116 4.340 -5.091 0.000 0.209 11 L C 2.554 179.567 176.870 0.238 0.000 1.094 11 L CA 1.747 56.731 54.840 0.241 0.000 0.763 11 L CB -0.791 41.374 42.059 0.176 0.000 0.908 11 L HN 0.442 nan 8.230 nan 0.000 0.437 12 H N -0.381 118.771 119.070 0.136 0.000 2.321 12 H HA -0.170 1.332 4.556 -5.091 0.000 0.300 12 H C 2.172 177.530 175.328 0.050 0.000 1.087 12 H CA 1.982 58.081 56.048 0.085 0.000 1.319 12 H CB -0.059 29.750 29.762 0.078 0.000 1.379 12 H HN 0.023 nan 8.280 nan 0.000 0.501 13 V N 0.281 120.259 119.914 0.108 0.000 2.515 13 V HA -0.187 0.878 4.120 -5.091 0.000 0.250 13 V C 2.120 178.130 176.094 -0.141 0.000 1.058 13 V CA 1.748 64.017 62.300 -0.052 0.000 1.064 13 V CB -0.568 31.330 31.823 0.125 0.000 0.675 13 V HN 0.675 nan 8.190 nan 0.000 0.461 14 W N 0.354 121.574 121.300 -0.132 0.000 2.363 14 W HA -0.205 1.394 4.660 -5.101 0.000 0.296 14 W C 2.379 178.775 176.519 -0.206 0.000 1.212 14 W CA 1.705 58.954 57.345 -0.159 0.000 1.260 14 W CB -0.303 29.111 29.460 -0.075 0.000 1.131 14 W HN 0.425 nan 8.180 nan 0.000 0.530 15 A N 0.797 123.576 122.820 -0.069 0.000 1.940 15 A HA -0.258 1.008 4.320 -5.091 0.000 0.219 15 A C 1.964 179.370 177.584 -0.298 0.000 1.176 15 A CA 2.094 54.038 52.037 -0.155 0.000 0.631 15 A CB -0.673 18.245 19.000 -0.137 0.000 0.814 15 A HN 0.347 nan 8.150 nan 0.000 0.446 16 K N -0.519 119.624 120.400 -0.428 0.000 2.103 16 K HA -0.006 1.259 4.320 -5.091 0.000 0.204 16 K C 1.834 178.095 176.600 -0.564 0.000 1.052 16 K CA 1.186 57.176 56.287 -0.495 0.000 0.945 16 K CB -0.425 31.595 32.500 -0.801 0.000 0.722 16 K HN 0.298 nan 8.250 nan 0.000 0.443 17 V N 2.397 121.787 119.914 -0.873 0.000 2.324 17 V HA -0.250 0.815 4.120 -5.091 0.000 0.250 17 V C 1.910 177.516 176.094 -0.814 0.000 1.060 17 V CA 1.851 63.358 62.300 -1.321 0.000 1.042 17 V CB -0.489 30.313 31.823 -1.701 0.000 0.650 17 V HN 0.351 nan 8.190 nan 0.000 0.450 18 E N -0.116 119.736 120.200 -0.580 0.000 2.409 18 E HA -0.062 1.233 4.350 -5.091 0.000 0.198 18 E C 2.098 178.587 176.600 -0.186 0.000 1.024 18 E CA 0.826 57.039 56.400 -0.312 0.000 0.861 18 E CB -0.178 29.413 29.700 -0.181 0.000 0.788 18 E HN 0.632 nan 8.360 nan 0.000 0.521 19 A N 1.088 123.800 122.820 -0.179 0.000 2.167 19 A HA -0.076 1.190 4.320 -5.091 0.000 0.214 19 A C 0.794 178.361 177.584 -0.027 0.000 1.151 19 A CA 0.698 52.687 52.037 -0.080 0.000 0.735 19 A CB 0.397 19.362 19.000 -0.059 0.000 0.802 19 A HN 0.076 nan 8.150 nan 0.000 0.467 20 D N -1.333 119.062 120.400 -0.009 0.000 2.934 20 D HA 0.244 1.829 4.640 -5.091 0.000 0.249 20 D C 0.643 177.004 176.300 0.102 0.000 1.293 20 D CA -0.202 53.843 54.000 0.074 0.000 0.812 20 D CB 0.152 41.029 40.800 0.128 0.000 1.439 20 D HN -0.135 nan 8.370 nan 0.000 0.555 21 V N 1.318 121.217 119.914 -0.026 0.000 2.295 21 V HA -0.168 0.897 4.120 -5.091 0.000 0.246 21 V C 2.604 178.698 176.094 0.001 0.000 1.049 21 V CA 2.292 64.552 62.300 -0.067 0.000 1.024 21 V CB -0.658 31.123 31.823 -0.070 0.000 0.648 21 V HN 0.547 nan 8.190 nan 0.000 0.447 22 A N 0.434 123.259 122.820 0.009 0.000 1.902 22 A HA -0.097 1.168 4.320 -5.091 0.000 0.217 22 A C 2.415 180.002 177.584 0.006 0.000 1.181 22 A CA 2.012 54.055 52.037 0.011 0.000 0.623 22 A CB -1.260 17.747 19.000 0.011 0.000 0.818 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 G N -1.328 107.473 108.800 0.002 0.000 2.421 23 G HA2 -0.242 0.664 3.960 -5.091 0.000 0.216 23 G HA3 -0.242 0.664 3.960 -5.091 0.000 0.216 23 G C 1.512 176.357 174.900 -0.093 0.000 1.171 23 G CA 1.047 46.114 45.100 -0.055 0.000 0.775 23 G HN 0.708 nan 8.290 nan 0.000 0.543 24 H N 0.636 119.646 119.070 -0.101 0.000 2.321 24 H HA -0.095 1.404 4.556 -5.094 0.000 0.300 24 H C 2.972 178.239 175.328 -0.103 0.000 1.087 24 H CA 1.288 57.262 56.048 -0.123 0.000 1.319 24 H CB -0.578 29.070 29.762 -0.190 0.000 1.379 24 H HN 0.389 nan 8.280 nan 0.000 0.501 25 G N 0.682 109.504 108.800 0.037 0.000 2.476 25 G HA2 -0.295 0.610 3.960 -5.091 0.000 0.218 25 G HA3 -0.295 0.610 3.960 -5.091 0.000 0.218 25 G C 1.645 176.530 174.900 -0.025 0.000 1.164 25 G CA 0.837 45.934 45.100 -0.005 0.000 0.768 25 G HN 0.429 nan 8.290 nan 0.000 0.560 26 Q N -0.057 119.728 119.800 -0.025 0.000 2.020 26 Q HA -0.111 1.174 4.340 -5.091 0.000 0.202 26 Q C 2.360 178.332 176.000 -0.047 0.000 0.982 26 Q CA 1.473 57.256 55.803 -0.034 0.000 0.838 26 Q CB -0.152 28.567 28.738 -0.031 0.000 0.899 26 Q HN 0.329 nan 8.270 nan 0.000 0.423 27 D N 0.483 120.847 120.400 -0.060 0.000 2.123 27 D HA -0.145 1.441 4.640 -5.091 0.000 0.196 27 D C 1.816 178.089 176.300 -0.044 0.000 0.992 27 D CA 1.026 54.989 54.000 -0.062 0.000 0.833 27 D CB -0.165 40.572 40.800 -0.104 0.000 0.954 27 D HN 0.219 nan 8.370 nan 0.000 0.455 28 I N 0.289 120.835 120.570 -0.040 0.000 2.142 28 I HA -0.233 0.882 4.170 -5.091 0.000 0.240 28 I C 2.423 178.474 176.117 -0.110 0.000 1.078 28 I CA 0.748 62.025 61.300 -0.039 0.000 1.343 28 I CB -0.157 37.836 38.000 -0.012 0.000 1.046 28 I HN -0.014 nan 8.210 nan 0.000 0.405 29 L N 0.239 121.374 121.223 -0.147 0.000 2.046 29 L HA -0.221 1.064 4.340 -5.091 0.000 0.208 29 L C 2.532 179.263 176.870 -0.231 0.000 1.077 29 L CA 1.434 56.094 54.840 -0.299 0.000 0.747 29 L CB -0.456 41.466 42.059 -0.228 0.000 0.896 29 L HN 0.242 nan 8.230 nan 0.000 0.432 30 I N -0.288 120.241 120.570 -0.069 0.000 2.163 30 I HA -0.329 0.787 4.170 -5.091 0.000 0.243 30 I C 2.835 178.931 176.117 -0.035 0.000 1.085 30 I CA 1.229 62.527 61.300 -0.002 0.000 1.347 30 I CB -0.255 37.737 38.000 -0.014 0.000 1.044 30 I HN 0.235 nan 8.210 nan 0.000 0.408 31 R N 1.301 121.761 120.500 -0.067 0.000 2.083 31 R HA -0.233 1.052 4.340 -5.091 0.000 0.237 31 R C 2.236 178.469 176.300 -0.111 0.000 1.137 31 R CA 1.743 57.794 56.100 -0.082 0.000 0.951 31 R CB -0.754 29.514 30.300 -0.053 0.000 0.851 31 R HN 0.270 nan 8.270 nan 0.000 0.434 32 L N -0.209 120.914 121.223 -0.167 0.000 1.989 32 L HA -0.108 1.177 4.340 -5.091 0.000 0.211 32 L C 1.866 178.622 176.870 -0.189 0.000 1.071 32 L CA 1.894 56.601 54.840 -0.222 0.000 0.749 32 L CB -0.711 41.082 42.059 -0.443 0.000 0.890 32 L HN 0.203 nan 8.230 nan 0.000 0.431 33 F N 0.103 120.023 119.950 -0.050 0.000 2.293 33 F HA -0.080 1.265 4.527 -5.303 0.000 0.300 33 F C 2.363 178.117 175.800 -0.077 0.000 1.086 33 F CA 1.119 59.086 58.000 -0.054 0.000 1.375 33 F CB -0.781 38.170 39.000 -0.082 0.000 1.045 33 F HN 0.118 nan 8.300 nan 0.000 0.516 34 K N -0.470 119.963 120.400 0.056 0.000 2.167 34 K HA -0.040 1.225 4.320 -5.091 0.000 0.203 34 K C 2.161 178.685 176.600 -0.126 0.000 1.052 34 K CA 1.290 57.559 56.287 -0.030 0.000 0.956 34 K CB -0.237 32.233 32.500 -0.050 0.000 0.735 34 K HN 0.079 nan 8.250 nan 0.000 0.451 35 S N -0.077 115.506 115.700 -0.195 0.000 2.387 35 S HA -0.042 1.374 4.470 -5.091 0.000 0.226 35 S C 0.541 174.692 174.600 -0.748 0.000 1.026 35 S CA 0.748 58.689 58.200 -0.432 0.000 0.972 35 S CB 0.004 62.963 63.200 -0.402 0.000 0.814 35 S HN 0.316 nan 8.310 nan 0.000 0.477 36 H N 0.220 119.168 119.070 -0.204 0.000 2.379 36 H HA 0.232 1.732 4.556 -5.093 0.000 0.229 36 H C -2.269 173.050 175.328 -0.015 0.000 1.423 36 H CA -1.542 54.373 56.048 -0.222 0.000 1.375 36 H CB 0.830 30.295 29.762 -0.495 0.000 1.592 36 H HN 0.239 nan 8.280 nan 0.000 0.507 37 P HA -0.156 nan 4.420 nan 0.000 0.222 37 P C 1.507 178.871 177.300 0.107 0.000 1.147 37 P CA 0.895 64.051 63.100 0.093 0.000 0.790 37 P CB 0.404 32.118 31.700 0.024 0.000 0.780 38 E N 0.864 121.129 120.200 0.107 0.000 2.265 38 E HA -0.161 1.135 4.350 -5.091 0.000 0.196 38 E C 1.366 178.064 176.600 0.162 0.000 0.996 38 E CA 1.959 58.431 56.400 0.121 0.000 0.832 38 E CB -1.433 28.345 29.700 0.131 0.000 0.756 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -1.188 113.490 114.554 0.206 0.000 3.014 39 T HA -0.006 1.289 4.350 -5.091 0.000 0.263 39 T C 1.937 176.846 174.700 0.349 0.000 1.078 39 T CA 0.147 62.397 62.100 0.250 0.000 1.135 39 T CB -0.124 68.815 68.868 0.118 0.000 0.895 39 T HN -0.023 nan 8.240 nan 0.000 0.480 40 L N 3.057 124.425 121.223 0.241 0.000 1.990 40 L HA -0.126 1.159 4.340 -5.091 0.000 0.213 40 L C 2.786 179.728 176.870 0.120 0.000 1.072 40 L CA 2.323 57.194 54.840 0.051 0.000 0.755 40 L CB -1.351 40.624 42.059 -0.140 0.000 0.889 40 L HN 0.641 nan 8.230 nan 0.000 0.432 41 E N -1.164 119.077 120.200 0.068 0.000 2.273 41 E HA -0.237 1.058 4.350 -5.091 0.000 0.198 41 E C 1.428 178.025 176.600 -0.005 0.000 1.002 41 E CA 0.934 57.356 56.400 0.038 0.000 0.828 41 E CB -0.284 29.435 29.700 0.033 0.000 0.747 41 E HN 0.394 nan 8.360 nan 0.000 0.491 42 K N 0.341 120.697 120.400 -0.073 0.000 2.418 42 K HA 0.080 1.345 4.320 -5.091 0.000 0.195 42 K C -0.148 176.179 176.600 -0.455 0.000 1.035 42 K CA 0.325 56.440 56.287 -0.287 0.000 1.003 42 K CB 0.091 32.363 32.500 -0.381 0.000 0.793 42 K HN 0.142 nan 8.250 nan 0.000 0.494 43 F N 1.439 121.447 119.950 0.098 0.000 2.375 43 F HA 0.213 5.144 4.527 0.674 0.000 0.361 43 F C 1.096 176.845 175.800 -0.085 0.000 1.117 43 F CA -1.153 56.843 58.000 -0.008 0.000 1.037 43 F CB 1.349 40.366 39.000 0.029 0.000 1.192 43 F HN -0.195 nan 8.300 nan 0.000 0.452 44 D N 1.308 121.728 120.400 0.034 0.000 2.182 44 D HA -0.136 1.449 4.640 -5.091 0.000 0.201 44 D C 2.025 178.313 176.300 -0.020 0.000 0.986 44 D CA 1.246 55.246 54.000 0.001 0.000 0.847 44 D CB 0.219 41.004 40.800 -0.025 0.000 0.942 44 D HN 0.366 nan 8.370 nan 0.000 0.467 45 R N -0.403 119.991 120.500 -0.177 0.000 2.276 45 R HA 0.003 1.289 4.340 -5.091 0.000 0.203 45 R C 1.093 177.352 176.300 -0.068 0.000 1.017 45 R CA 0.359 56.306 56.100 -0.256 0.000 1.010 45 R CB -0.112 29.863 30.300 -0.542 0.000 0.900 45 R HN 0.284 nan 8.270 nan 0.000 0.469 46 F N 0.347 120.378 119.950 0.134 0.000 2.746 46 F HA 0.171 1.401 4.527 -5.495 0.000 0.313 46 F C 1.825 177.528 175.800 -0.162 0.000 1.095 46 F CA -0.456 57.492 58.000 -0.086 0.000 1.224 46 F CB -0.171 38.674 39.000 -0.259 0.000 1.060 46 F HN -0.072 nan 8.300 nan 0.000 0.584 47 K N 1.053 121.558 120.400 0.176 0.000 2.360 47 K HA -0.191 1.075 4.320 -5.091 0.000 0.201 47 K C 1.194 177.840 176.600 0.077 0.000 1.046 47 K CA 1.977 58.318 56.287 0.089 0.000 0.945 47 K CB -1.046 31.507 32.500 0.089 0.000 0.750 47 K HN 0.507 nan 8.250 nan 0.000 0.464 48 H N 0.059 119.143 119.070 0.023 0.000 2.547 48 H HA 0.200 1.698 4.556 -5.097 0.000 0.272 48 H C 0.235 175.565 175.328 0.004 0.000 0.989 48 H CA -0.231 55.825 56.048 0.013 0.000 1.214 48 H CB -0.154 29.620 29.762 0.019 0.000 1.389 48 H HN 0.008 nan 8.280 nan 0.000 0.577 49 L N 2.005 122.982 121.223 -0.410 0.000 2.278 49 L HA 0.227 1.512 4.340 -5.091 0.000 0.287 49 L C 0.632 177.396 176.870 -0.177 0.000 1.072 49 L CA -0.211 54.431 54.840 -0.330 0.000 0.819 49 L CB 1.478 43.291 42.059 -0.409 0.000 1.176 49 L HN 0.306 nan 8.230 nan 0.000 0.435 50 K N 0.818 121.158 120.400 -0.101 0.000 2.329 50 K HA 0.137 1.403 4.320 -5.091 0.000 0.198 50 K C 0.595 177.164 176.600 -0.051 0.000 1.085 50 K CA 0.388 56.638 56.287 -0.062 0.000 0.961 50 K CB 0.716 33.198 32.500 -0.030 0.000 0.971 50 K HN 0.716 nan 8.250 nan 0.000 0.502 51 T N -1.920 112.605 114.554 -0.049 0.000 2.924 51 T HA 0.230 1.525 4.350 -5.091 0.000 0.291 51 T C 0.840 175.520 174.700 -0.034 0.000 1.045 51 T CA -0.839 61.242 62.100 -0.033 0.000 1.015 51 T CB 2.625 71.479 68.868 -0.022 0.000 1.103 51 T HN 0.083 nan 8.240 nan 0.000 0.496 52 E N 0.790 120.975 120.200 -0.024 0.000 2.097 52 E HA -0.187 1.108 4.350 -5.091 0.000 0.196 52 E C 2.259 178.846 176.600 -0.020 0.000 1.000 52 E CA 1.620 58.007 56.400 -0.021 0.000 0.804 52 E CB -0.544 29.144 29.700 -0.020 0.000 0.740 52 E HN 0.789 nan 8.360 nan 0.000 0.454 53 A N 0.878 123.687 122.820 -0.018 0.000 1.883 53 A HA -0.266 0.999 4.320 -5.091 0.000 0.217 53 A C 1.975 179.553 177.584 -0.011 0.000 1.186 53 A CA 1.890 53.920 52.037 -0.013 0.000 0.624 53 A CB -0.609 18.386 19.000 -0.009 0.000 0.822 53 A HN 0.351 nan 8.150 nan 0.000 0.444 54 E N -0.797 119.393 120.200 -0.017 0.000 2.077 54 E HA -0.173 1.122 4.350 -5.091 0.000 0.193 54 E C 2.129 178.710 176.600 -0.032 0.000 0.989 54 E CA 1.430 57.819 56.400 -0.018 0.000 0.800 54 E CB -0.256 29.424 29.700 -0.033 0.000 0.746 54 E HN 0.673 nan 8.360 nan 0.000 0.452 55 M N 0.465 120.037 119.600 -0.048 0.000 2.086 55 M HA -0.195 1.230 4.480 -5.091 0.000 0.261 55 M C 2.138 178.426 176.300 -0.021 0.000 1.067 55 M CA 1.546 56.817 55.300 -0.049 0.000 1.116 55 M CB -0.196 32.382 32.600 -0.036 0.000 1.348 55 M HN -0.085 nan 8.290 nan 0.000 0.407 56 K N 0.154 120.545 120.400 -0.015 0.000 2.209 56 K HA -0.077 1.188 4.320 -5.091 0.000 0.204 56 K C 1.771 178.372 176.600 0.002 0.000 1.048 56 K CA 1.326 57.608 56.287 -0.009 0.000 0.940 56 K CB -0.151 32.341 32.500 -0.013 0.000 0.729 56 K HN 0.317 nan 8.250 nan 0.000 0.451 57 A N 0.536 123.361 122.820 0.009 0.000 2.238 57 A HA 0.047 1.312 4.320 -5.091 0.000 0.210 57 A C 0.859 178.470 177.584 0.045 0.000 1.179 57 A CA -0.084 51.967 52.037 0.023 0.000 0.827 57 A CB 0.225 19.239 19.000 0.024 0.000 0.856 57 A HN 0.128 nan 8.150 nan 0.000 0.488 58 S N 0.069 115.799 115.700 0.050 0.000 2.481 58 S HA 0.180 1.596 4.470 -5.091 0.000 0.276 58 S C 0.990 175.651 174.600 0.103 0.000 1.247 58 S CA -0.024 58.232 58.200 0.094 0.000 1.053 58 S CB 0.880 64.130 63.200 0.083 0.000 0.925 58 S HN 0.467 nan 8.310 nan 0.000 0.491 59 E N 3.824 124.095 120.200 0.117 0.000 2.107 59 E HA -0.100 1.195 4.350 -5.091 0.000 0.191 59 E C 1.175 177.871 176.600 0.160 0.000 0.982 59 E CA 1.581 58.047 56.400 0.111 0.000 0.809 59 E CB -0.074 29.679 29.700 0.089 0.000 0.756 59 E HN 0.773 nan 8.360 nan 0.000 0.459 60 D N 0.282 120.812 120.400 0.216 0.000 2.104 60 D HA -0.184 1.402 4.640 -5.091 0.000 0.194 60 D C 2.062 178.620 176.300 0.430 0.000 0.994 60 D CA 1.153 55.341 54.000 0.312 0.000 0.830 60 D CB -0.200 40.823 40.800 0.372 0.000 0.959 60 D HN 0.266 nan 8.370 nan 0.000 0.452 61 L N 0.992 122.400 121.223 0.308 0.000 2.027 61 L HA -0.167 1.118 4.340 -5.091 0.000 0.206 61 L C 2.459 179.404 176.870 0.124 0.000 1.074 61 L CA 1.423 56.333 54.840 0.116 0.000 0.745 61 L CB -0.145 41.870 42.059 -0.073 0.000 0.898 61 L HN -0.114 nan 8.230 nan 0.000 0.433 62 K N -0.011 120.452 120.400 0.104 0.000 2.032 62 K HA -0.256 1.009 4.320 -5.091 0.000 0.209 62 K C 2.144 178.805 176.600 0.102 0.000 1.048 62 K CA 1.897 58.231 56.287 0.078 0.000 0.927 62 K CB -0.049 32.487 32.500 0.060 0.000 0.712 62 K HN 0.286 nan 8.250 nan 0.000 0.441 63 K N -0.881 119.606 120.400 0.145 0.000 2.097 63 K HA -0.186 1.079 4.320 -5.091 0.000 0.205 63 K C 2.237 178.951 176.600 0.190 0.000 1.050 63 K CA 1.568 57.943 56.287 0.146 0.000 0.938 63 K CB -0.250 32.342 32.500 0.154 0.000 0.718 63 K HN 0.287 nan 8.250 nan 0.000 0.442 64 H N 0.148 119.321 119.070 0.172 0.000 2.428 64 H HA -0.003 1.532 4.556 -5.034 0.000 0.296 64 H C 1.948 177.352 175.328 0.127 0.000 1.062 64 H CA 1.546 57.712 56.048 0.197 0.000 1.350 64 H CB -0.367 29.631 29.762 0.393 0.000 1.403 64 H HN 0.255 nan 8.280 nan 0.000 0.533 65 G N -0.252 108.574 108.800 0.044 0.000 2.442 65 G HA2 -0.238 0.667 3.960 -5.091 0.000 0.219 65 G HA3 -0.238 0.667 3.960 -5.091 0.000 0.219 65 G C 1.798 176.672 174.900 -0.044 0.000 1.141 65 G CA 1.212 46.292 45.100 -0.033 0.000 0.763 65 G HN 0.373 nan 8.290 nan 0.000 0.554 66 V N 0.772 120.680 119.914 -0.010 0.000 2.358 66 V HA -0.166 0.899 4.120 -5.091 0.000 0.246 66 V C 3.134 179.218 176.094 -0.016 0.000 1.047 66 V CA 2.297 64.596 62.300 -0.002 0.000 1.035 66 V CB -0.899 30.937 31.823 0.021 0.000 0.658 66 V HN 0.382 nan 8.190 nan 0.000 0.452 67 T N 0.252 114.778 114.554 -0.046 0.000 2.652 67 T HA -0.206 1.089 4.350 -5.091 0.000 0.267 67 T C 1.969 176.611 174.700 -0.097 0.000 1.039 67 T CA 1.896 63.958 62.100 -0.063 0.000 1.153 67 T CB -0.341 68.496 68.868 -0.051 0.000 0.863 67 T HN 0.267 nan 8.240 nan 0.000 0.428 68 V N 1.540 121.324 119.914 -0.215 0.000 2.252 68 V HA -0.169 0.896 4.120 -5.091 0.000 0.249 68 V C 2.509 178.604 176.094 0.001 0.000 1.056 68 V CA 1.707 63.938 62.300 -0.115 0.000 1.022 68 V CB -0.708 31.034 31.823 -0.137 0.000 0.641 68 V HN 0.443 nan 8.190 nan 0.000 0.445 69 L N -0.660 120.589 121.223 0.043 0.000 2.156 69 L HA -0.119 1.167 4.340 -5.091 0.000 0.208 69 L C 2.597 179.601 176.870 0.223 0.000 1.095 69 L CA 1.607 56.560 54.840 0.190 0.000 0.770 69 L CB -0.927 41.189 42.059 0.095 0.000 0.914 69 L HN 0.364 nan 8.230 nan 0.000 0.439 70 T N 0.119 114.735 114.554 0.103 0.000 2.708 70 T HA -0.164 1.132 4.350 -5.091 0.000 0.266 70 T C 2.049 176.777 174.700 0.046 0.000 1.037 70 T CA 1.407 63.558 62.100 0.086 0.000 1.146 70 T CB -0.184 68.713 68.868 0.048 0.000 0.865 70 T HN 0.438 nan 8.240 nan 0.000 0.435 71 A N 1.037 123.868 122.820 0.017 0.000 1.873 71 A HA 0.021 1.286 4.320 -5.091 0.000 0.215 71 A C 2.245 179.770 177.584 -0.099 0.000 1.186 71 A CA 1.235 53.262 52.037 -0.017 0.000 0.616 71 A CB -0.779 18.228 19.000 0.011 0.000 0.823 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N -0.061 121.081 121.223 -0.136 0.000 2.072 72 L HA 0.063 1.348 4.340 -5.091 0.000 0.205 72 L C 2.419 179.004 176.870 -0.474 0.000 1.079 72 L CA 2.052 56.681 54.840 -0.353 0.000 0.752 72 L CB -0.947 40.916 42.059 -0.327 0.000 0.906 72 L HN 0.311 nan 8.230 nan 0.000 0.436 73 G N -0.842 107.780 108.800 -0.297 0.000 2.446 73 G HA2 -0.318 0.588 3.960 -5.091 0.000 0.217 73 G HA3 -0.318 0.588 3.960 -5.091 0.000 0.217 73 G C 1.621 176.341 174.900 -0.299 0.000 1.168 73 G CA 0.893 45.733 45.100 -0.433 0.000 0.771 73 G HN 0.607 nan 8.290 nan 0.000 0.551 74 A N 0.607 123.345 122.820 -0.136 0.000 1.908 74 A HA 0.009 1.274 4.320 -5.091 0.000 0.218 74 A C 2.427 179.935 177.584 -0.127 0.000 1.181 74 A CA 1.447 53.426 52.037 -0.097 0.000 0.627 74 A CB -0.360 18.613 19.000 -0.045 0.000 0.818 74 A HN 0.404 nan 8.150 nan 0.000 0.445 75 I N -0.408 120.064 120.570 -0.164 0.000 2.142 75 I HA -0.259 0.857 4.170 -5.091 0.000 0.240 75 I C 2.387 178.420 176.117 -0.140 0.000 1.078 75 I CA 1.188 62.412 61.300 -0.126 0.000 1.343 75 I CB -0.356 37.529 38.000 -0.191 0.000 1.046 75 I HN 0.281 nan 8.210 nan 0.000 0.405 76 L N 0.417 121.469 121.223 -0.284 0.000 2.079 76 L HA -0.234 1.051 4.340 -5.091 0.000 0.210 76 L C 2.424 179.139 176.870 -0.258 0.000 1.081 76 L CA 1.508 56.206 54.840 -0.236 0.000 0.752 76 L CB -0.581 41.200 42.059 -0.463 0.000 0.896 76 L HN 0.209 nan 8.230 nan 0.000 0.433 77 K N -0.210 120.037 120.400 -0.255 0.000 2.280 77 K HA -0.121 1.144 4.320 -5.091 0.000 0.202 77 K C 1.777 178.228 176.600 -0.249 0.000 1.047 77 K CA 0.675 56.839 56.287 -0.204 0.000 0.942 77 K CB 0.074 32.497 32.500 -0.128 0.000 0.739 77 K HN 0.126 nan 8.250 nan 0.000 0.457 78 K N 0.940 121.188 120.400 -0.254 0.000 2.504 78 K HA -0.019 1.246 4.320 -5.091 0.000 0.195 78 K C -0.006 176.258 176.600 -0.561 0.000 1.036 78 K CA 0.443 56.571 56.287 -0.266 0.000 0.984 78 K CB 0.016 32.441 32.500 -0.125 0.000 0.788 78 K HN 0.122 nan 8.250 nan 0.000 0.488 79 K N -0.032 119.783 120.400 -0.975 0.000 3.148 79 K HA -0.250 1.016 4.320 -5.091 0.000 0.267 79 K C 0.692 176.372 176.600 -1.533 0.000 0.996 79 K CA 0.281 55.294 56.287 -2.123 0.000 0.737 79 K CB -2.022 29.405 32.500 -1.787 0.000 1.308 79 K HN 0.516 nan 8.250 nan 0.000 0.470 80 G N -0.343 107.907 108.800 -0.916 0.000 2.241 80 G HA2 -0.327 0.579 3.960 -5.091 0.000 0.244 80 G HA3 -0.327 0.579 3.960 -5.091 0.000 0.244 80 G C -0.038 174.276 174.900 -0.976 0.000 0.998 80 G CA 0.459 45.136 45.100 -0.704 0.000 0.621 80 G HN 0.671 nan 8.290 nan 0.000 0.519 81 H N 1.105 119.871 119.070 -0.507 0.000 2.640 81 H HA 0.427 1.929 4.556 -5.091 0.000 0.220 81 H C 1.217 176.419 175.328 -0.209 0.000 1.852 81 H CA 0.235 56.087 56.048 -0.326 0.000 1.275 81 H CB -0.438 29.195 29.762 -0.215 0.000 1.675 81 H HN 0.769 nan 8.280 nan 0.000 0.523 82 H N -0.892 118.191 119.070 0.023 0.000 2.512 82 H HA 0.174 1.678 4.556 -5.087 0.000 0.276 82 H C 1.034 176.375 175.328 0.023 0.000 1.126 82 H CA -0.195 55.855 56.048 0.002 0.000 1.060 82 H CB 0.680 30.437 29.762 -0.007 0.000 1.646 82 H HN 0.375 nan 8.280 nan 0.000 0.571 83 E N 2.118 122.446 120.200 0.214 0.000 2.077 83 E HA -0.110 1.186 4.350 -5.091 0.000 0.193 83 E C 2.160 178.815 176.600 0.091 0.000 0.989 83 E CA 1.156 57.650 56.400 0.157 0.000 0.800 83 E CB 0.097 29.857 29.700 0.101 0.000 0.746 83 E HN 0.616 nan 8.360 nan 0.000 0.452 84 A N 0.745 123.606 122.820 0.068 0.000 1.972 84 A HA -0.183 1.082 4.320 -5.091 0.000 0.219 84 A C 1.912 179.519 177.584 0.039 0.000 1.169 84 A CA 1.647 53.709 52.037 0.041 0.000 0.635 84 A CB -0.268 18.748 19.000 0.026 0.000 0.810 84 A HN 0.149 nan 8.150 nan 0.000 0.446 85 E N -0.949 119.282 120.200 0.053 0.000 2.122 85 E HA 0.024 1.319 4.350 -5.091 0.000 0.190 85 E C 1.782 178.400 176.600 0.030 0.000 0.977 85 E CA 0.486 56.907 56.400 0.036 0.000 0.820 85 E CB -0.198 29.523 29.700 0.034 0.000 0.770 85 E HN 0.412 nan 8.360 nan 0.000 0.462 86 L N 1.004 122.249 121.223 0.037 0.000 2.095 86 L HA -0.020 1.265 4.340 -5.091 0.000 0.204 86 L C 2.072 178.943 176.870 0.001 0.000 1.080 86 L CA 1.585 56.429 54.840 0.005 0.000 0.759 86 L CB -0.364 41.667 42.059 -0.046 0.000 0.914 86 L HN -0.031 nan 8.230 nan 0.000 0.439 87 K N 0.016 120.427 120.400 0.019 0.000 2.001 87 K HA -0.171 1.094 4.320 -5.091 0.000 0.214 87 K C -0.657 175.950 176.600 0.013 0.000 1.050 87 K CA 2.219 58.516 56.287 0.018 0.000 0.934 87 K CB -1.104 31.411 32.500 0.026 0.000 0.718 87 K HN 0.237 nan 8.250 nan 0.000 0.443 88 P HA -0.162 nan 4.420 nan 0.000 0.217 88 P C 1.565 178.848 177.300 -0.028 0.000 1.150 88 P CA 0.962 64.061 63.100 -0.001 0.000 0.832 88 P CB -0.077 31.625 31.700 0.004 0.000 0.787 89 L N 0.382 121.586 121.223 -0.033 0.000 2.042 89 L HA -0.096 1.190 4.340 -5.091 0.000 0.210 89 L C 2.492 179.251 176.870 -0.185 0.000 1.076 89 L CA 2.144 56.928 54.840 -0.094 0.000 0.749 89 L CB -1.568 40.489 42.059 -0.003 0.000 0.893 89 L HN -0.086 nan 8.230 nan 0.000 0.432 90 A N -1.234 121.560 122.820 -0.043 0.000 1.902 90 A HA -0.271 0.994 4.320 -5.091 0.000 0.217 90 A C 2.174 179.836 177.584 0.129 0.000 1.181 90 A CA 1.781 53.878 52.037 0.101 0.000 0.623 90 A CB -0.605 18.437 19.000 0.071 0.000 0.818 90 A HN 0.649 nan 8.150 nan 0.000 0.443 91 Q N 0.124 119.948 119.800 0.041 0.000 1.998 91 Q HA -0.256 1.029 4.340 -5.091 0.000 0.209 91 Q C 2.519 178.518 176.000 -0.001 0.000 1.002 91 Q CA 2.756 58.575 55.803 0.026 0.000 0.858 91 Q CB -0.396 28.348 28.738 0.009 0.000 0.932 91 Q HN 0.875 nan 8.270 nan 0.000 0.416 92 S N -0.231 115.433 115.700 -0.061 0.000 2.407 92 S HA -0.207 1.208 4.470 -5.091 0.000 0.235 92 S C 0.546 175.168 174.600 0.038 0.000 1.036 92 S CA 1.085 59.257 58.200 -0.047 0.000 1.013 92 S CB -0.780 62.371 63.200 -0.081 0.000 0.820 92 S HN 0.408 nan 8.310 nan 0.000 0.476 99 I N 2.607 123.107 120.570 -0.116 0.000 2.411 99 I HA 0.286 1.401 4.170 -5.091 0.000 0.284 99 I C -2.355 173.779 176.117 0.029 0.000 1.012 99 I CA -2.287 58.978 61.300 -0.059 0.000 1.119 99 I CB 1.242 39.155 38.000 -0.146 0.000 1.261 99 I HN 0.250 nan 8.210 nan 0.000 0.448 100 P HA 0.341 nan 4.420 nan 0.000 0.274 100 P C 1.322 178.584 177.300 -0.063 0.000 1.237 100 P CA -0.335 62.663 63.100 -0.171 0.000 0.793 100 P CB 1.434 32.916 31.700 -0.363 0.000 0.977 101 I N 1.111 121.665 120.570 -0.027 0.000 2.185 101 I HA -0.359 0.756 4.170 -5.091 0.000 0.246 101 I C 2.330 178.378 176.117 -0.114 0.000 1.088 101 I CA 2.086 63.366 61.300 -0.033 0.000 1.347 101 I CB -0.620 37.339 38.000 -0.069 0.000 1.041 101 I HN 0.502 nan 8.210 nan 0.000 0.415 102 K N 0.113 120.394 120.400 -0.198 0.000 2.147 102 K HA -0.224 1.042 4.320 -5.091 0.000 0.205 102 K C 2.021 178.215 176.600 -0.677 0.000 1.049 102 K CA 1.583 57.626 56.287 -0.407 0.000 0.936 102 K CB -0.595 31.670 32.500 -0.391 0.000 0.722 102 K HN 0.189 nan 8.250 nan 0.000 0.446 103 Y N 1.778 121.756 120.300 -0.538 0.000 2.242 103 Y HA -0.029 1.424 4.550 -5.161 0.000 0.291 103 Y C 2.133 177.965 175.900 -0.113 0.000 1.137 103 Y CA 0.305 58.212 58.100 -0.323 0.000 1.181 103 Y CB -0.546 37.939 38.460 0.042 0.000 0.989 103 Y HN -0.035 nan 8.280 nan 0.000 0.527 104 L N -0.422 120.869 121.223 0.114 0.000 2.083 104 L HA -0.205 1.080 4.340 -5.091 0.000 0.209 104 L C 2.181 179.116 176.870 0.109 0.000 1.083 104 L CA 1.403 56.334 54.840 0.151 0.000 0.752 104 L CB -0.565 41.566 42.059 0.119 0.000 0.899 104 L HN 0.220 nan 8.230 nan 0.000 0.433 105 E N -0.106 120.088 120.200 -0.010 0.000 2.051 105 E HA -0.205 1.090 4.350 -5.091 0.000 0.192 105 E C 2.183 178.884 176.600 0.168 0.000 0.991 105 E CA 1.211 57.631 56.400 0.033 0.000 0.799 105 E CB -0.129 29.544 29.700 -0.046 0.000 0.748 105 E HN 0.309 nan 8.360 nan 0.000 0.449 106 F N 0.742 120.698 119.950 0.010 0.000 2.126 106 F HA -0.158 1.300 4.527 -5.115 0.000 0.299 106 F C 2.309 178.116 175.800 0.012 0.000 1.096 106 F CA 0.639 58.606 58.000 -0.055 0.000 1.255 106 F CB -0.823 38.018 39.000 -0.264 0.000 0.997 106 F HN 0.033 nan 8.300 nan 0.000 0.479 107 I N -0.865 119.837 120.570 0.220 0.000 2.353 107 I HA -0.262 0.853 4.170 -5.091 0.000 0.248 107 I C 2.313 178.520 176.117 0.150 0.000 1.119 107 I CA 0.857 62.240 61.300 0.138 0.000 1.417 107 I CB -0.224 37.844 38.000 0.113 0.000 1.078 107 I HN -0.001 nan 8.210 nan 0.000 0.421 108 S N 0.597 116.403 115.700 0.177 0.000 2.365 108 S HA -0.265 1.150 4.470 -5.091 0.000 0.225 108 S C 1.728 176.435 174.600 0.178 0.000 1.039 108 S CA 1.771 60.077 58.200 0.177 0.000 1.033 108 S CB -0.334 62.972 63.200 0.178 0.000 0.887 108 S HN 0.521 nan 8.310 nan 0.000 0.447 109 E N 1.142 121.453 120.200 0.184 0.000 2.077 109 E HA -0.061 1.234 4.350 -5.091 0.000 0.193 109 E C 2.355 179.059 176.600 0.174 0.000 0.989 109 E CA 1.014 57.522 56.400 0.180 0.000 0.800 109 E CB -0.265 29.549 29.700 0.189 0.000 0.746 109 E HN 0.515 nan 8.360 nan 0.000 0.452 110 A N 0.936 123.841 122.820 0.142 0.000 1.930 110 A HA -0.157 1.108 4.320 -5.091 0.000 0.217 110 A C 2.169 179.835 177.584 0.136 0.000 1.175 110 A CA 1.006 53.109 52.037 0.110 0.000 0.627 110 A CB -0.550 18.473 19.000 0.038 0.000 0.815 110 A HN 0.136 nan 8.150 nan 0.000 0.443 111 I N 0.059 120.710 120.570 0.135 0.000 2.142 111 I HA -0.250 0.866 4.170 -5.091 0.000 0.240 111 I C 2.195 178.397 176.117 0.140 0.000 1.078 111 I CA 0.973 62.352 61.300 0.133 0.000 1.343 111 I CB -0.315 37.788 38.000 0.171 0.000 1.046 111 I HN 0.237 nan 8.210 nan 0.000 0.405 112 I N 0.364 121.066 120.570 0.219 0.000 2.163 112 I HA -0.347 0.769 4.170 -5.091 0.000 0.243 112 I C 2.614 178.916 176.117 0.308 0.000 1.085 112 I CA 1.988 63.487 61.300 0.333 0.000 1.347 112 I CB -1.719 36.472 38.000 0.318 0.000 1.044 112 I HN 0.356 nan 8.210 nan 0.000 0.408 113 H N 0.884 120.055 119.070 0.169 0.000 2.293 113 H HA -0.115 1.387 4.556 -5.091 0.000 0.300 113 H C 2.240 177.640 175.328 0.121 0.000 1.082 113 H CA 2.230 58.368 56.048 0.149 0.000 1.308 113 H CB -0.117 29.697 29.762 0.087 0.000 1.375 113 H HN 0.018 nan 8.280 nan 0.000 0.495 114 V N 0.139 120.122 119.914 0.115 0.000 2.295 114 V HA -0.233 0.832 4.120 -5.091 0.000 0.246 114 V C 2.483 178.519 176.094 -0.097 0.000 1.049 114 V CA 1.614 63.913 62.300 -0.002 0.000 1.024 114 V CB -0.617 31.218 31.823 0.020 0.000 0.648 114 V HN 0.316 nan 8.190 nan 0.000 0.447 115 L N -0.430 120.713 121.223 -0.134 0.000 2.083 115 L HA -0.175 1.110 4.340 -5.091 0.000 0.209 115 L C 2.459 179.187 176.870 -0.237 0.000 1.083 115 L CA 2.049 56.688 54.840 -0.335 0.000 0.752 115 L CB -1.234 40.255 42.059 -0.950 0.000 0.899 115 L HN 0.484 nan 8.230 nan 0.000 0.433 116 H N -1.718 117.320 119.070 -0.053 0.000 2.389 116 H HA -0.131 1.369 4.556 -5.093 0.000 0.299 116 H C 2.340 177.646 175.328 -0.037 0.000 1.081 116 H CA 1.528 57.696 56.048 0.199 0.000 1.345 116 H CB 0.429 30.327 29.762 0.227 0.000 1.393 116 H HN 0.336 nan 8.280 nan 0.000 0.520 117 S N 0.061 115.605 115.700 -0.259 0.000 2.368 117 S HA -0.091 1.325 4.470 -5.091 0.000 0.225 117 S C 2.209 176.612 174.600 -0.327 0.000 1.030 117 S CA 1.040 59.047 58.200 -0.322 0.000 0.999 117 S CB -0.018 63.026 63.200 -0.260 0.000 0.844 117 S HN 0.505 nan 8.310 nan 0.000 0.459 118 R N -0.743 119.527 120.500 -0.383 0.000 2.173 118 R HA 0.136 1.421 4.340 -5.091 0.000 0.208 118 R C 0.292 176.138 176.300 -0.757 0.000 1.035 118 R CA 0.772 56.503 56.100 -0.615 0.000 1.004 118 R CB 0.039 29.854 30.300 -0.808 0.000 0.917 118 R HN 0.488 nan 8.270 nan 0.000 0.462 119 H N -0.241 118.767 119.070 -0.103 0.000 2.535 119 H HA 0.180 1.680 4.556 -5.093 0.000 0.232 119 H C -2.008 173.333 175.328 0.022 0.000 1.405 119 H CA -1.713 54.314 56.048 -0.036 0.000 1.224 119 H CB 1.001 30.749 29.762 -0.024 0.000 1.763 119 H HN 0.067 nan 8.280 nan 0.000 0.529 120 P HA -0.126 nan 4.420 nan 0.000 0.216 120 P C 1.833 179.196 177.300 0.104 0.000 1.150 120 P CA 1.299 64.378 63.100 -0.034 0.000 0.837 120 P CB 0.048 31.627 31.700 -0.202 0.000 0.786 121 G N 0.308 109.163 108.800 0.093 0.000 2.422 121 G HA2 -0.202 0.703 3.960 -5.091 0.000 0.218 121 G HA3 -0.202 0.703 3.960 -5.091 0.000 0.218 121 G C 1.234 176.222 174.900 0.148 0.000 1.146 121 G CA 0.760 45.922 45.100 0.103 0.000 0.769 121 G HN 0.243 nan 8.290 nan 0.000 0.547 122 D N -1.036 119.489 120.400 0.209 0.000 2.340 122 D HA 0.122 1.708 4.640 -5.091 0.000 0.217 122 D C -0.522 176.001 176.300 0.372 0.000 1.081 122 D CA -0.099 54.056 54.000 0.259 0.000 0.842 122 D CB 0.413 41.366 40.800 0.256 0.000 0.934 122 D HN 0.244 nan 8.370 nan 0.000 0.511 123 F N 0.949 120.979 119.950 0.134 0.000 2.593 123 F HA 0.343 1.816 4.527 -5.090 0.000 0.336 123 F C 0.658 176.563 175.800 0.176 0.000 1.491 123 F CA -0.738 57.354 58.000 0.153 0.000 1.114 123 F CB 0.552 39.661 39.000 0.181 0.000 1.468 123 F HN -0.233 nan 8.300 nan 0.000 0.579 124 G N 0.534 109.343 108.800 0.015 0.000 2.494 124 G HA2 0.391 1.297 3.960 -5.091 0.000 0.270 124 G HA3 0.391 1.297 3.960 -5.091 0.000 0.270 124 G C 1.117 175.912 174.900 -0.174 0.000 1.423 124 G CA 0.007 45.092 45.100 -0.025 0.000 1.055 124 G HN 0.480 nan 8.290 nan 0.000 0.536 125 A N -0.706 122.042 122.820 -0.120 0.000 1.940 125 A HA -0.075 1.190 4.320 -5.091 0.000 0.219 125 A C 2.000 179.484 177.584 -0.168 0.000 1.176 125 A CA 2.407 54.358 52.037 -0.144 0.000 0.631 125 A CB -0.519 18.427 19.000 -0.089 0.000 0.814 125 A HN 0.491 nan 8.150 nan 0.000 0.446 126 D N -0.136 120.182 120.400 -0.136 0.000 2.103 126 D HA 0.034 1.619 4.640 -5.091 0.000 0.199 126 D C 2.264 178.466 176.300 -0.163 0.000 0.978 126 D CA 1.551 55.479 54.000 -0.120 0.000 0.829 126 D CB -0.500 40.254 40.800 -0.076 0.000 0.981 126 D HN 0.403 nan 8.370 nan 0.000 0.464 127 A N 0.663 123.359 122.820 -0.207 0.000 1.898 127 A HA -0.211 1.054 4.320 -5.091 0.000 0.216 127 A C 2.108 179.385 177.584 -0.512 0.000 1.181 127 A CA 1.376 53.264 52.037 -0.247 0.000 0.620 127 A CB -0.604 18.325 19.000 -0.119 0.000 0.819 127 A HN 0.191 nan 8.150 nan 0.000 0.442 128 Q N -0.714 118.594 119.800 -0.820 0.000 2.050 128 Q HA -0.120 1.165 4.340 -5.091 0.000 0.202 128 Q C 2.232 178.079 176.000 -0.255 0.000 0.980 128 Q CA 1.318 56.696 55.803 -0.708 0.000 0.840 128 Q CB -0.477 27.933 28.738 -0.547 0.000 0.898 128 Q HN 0.683 nan 8.270 nan 0.000 0.424 129 G N 0.652 109.327 108.800 -0.208 0.000 2.418 129 G HA2 -0.256 0.649 3.960 -5.091 0.000 0.217 129 G HA3 -0.256 0.649 3.960 -5.091 0.000 0.217 129 G C 1.481 176.306 174.900 -0.125 0.000 1.158 129 G CA 0.929 45.951 45.100 -0.131 0.000 0.771 129 G HN 0.427 nan 8.290 nan 0.000 0.545 130 A N 0.282 123.015 122.820 -0.143 0.000 1.877 130 A HA 0.003 1.268 4.320 -5.091 0.000 0.216 130 A C 2.343 179.851 177.584 -0.127 0.000 1.186 130 A CA 2.315 54.251 52.037 -0.169 0.000 0.620 130 A CB -0.415 18.501 19.000 -0.140 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 M N 0.523 120.123 119.600 -0.000 0.000 2.117 131 M HA -0.149 1.276 4.480 -5.091 0.000 0.262 131 M C 1.735 178.079 176.300 0.073 0.000 1.065 131 M CA 2.208 57.580 55.300 0.119 0.000 1.114 131 M CB -0.832 32.004 32.600 0.393 0.000 1.361 131 M HN 0.528 nan 8.290 nan 0.000 0.408 132 N N 0.033 118.760 118.700 0.045 0.000 2.061 132 N HA -0.199 1.487 4.740 -5.091 0.000 0.193 132 N C 1.490 177.002 175.510 0.004 0.000 1.030 132 N CA 2.012 55.084 53.050 0.038 0.000 0.856 132 N CB -0.125 38.369 38.487 0.011 0.000 1.023 132 N HN 0.466 nan 8.380 nan 0.000 0.424 133 K N -0.288 120.076 120.400 -0.060 0.000 2.026 133 K HA -0.048 1.217 4.320 -5.091 0.000 0.208 133 K C 2.092 178.639 176.600 -0.089 0.000 1.048 133 K CA 1.285 57.515 56.287 -0.096 0.000 0.929 133 K CB -0.301 32.092 32.500 -0.179 0.000 0.713 133 K HN 0.288 nan 8.250 nan 0.000 0.439 134 A N 1.443 124.176 122.820 -0.145 0.000 1.902 134 A HA -0.141 1.125 4.320 -5.091 0.000 0.217 134 A C 2.123 179.779 177.584 0.120 0.000 1.181 134 A CA 1.340 53.334 52.037 -0.073 0.000 0.623 134 A CB -0.616 18.323 19.000 -0.102 0.000 0.818 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -1.167 120.120 121.223 0.107 0.000 2.156 135 L HA -0.120 1.165 4.340 -5.091 0.000 0.208 135 L C 2.605 179.608 176.870 0.222 0.000 1.095 135 L CA 1.466 56.424 54.840 0.196 0.000 0.770 135 L CB -0.443 41.715 42.059 0.165 0.000 0.914 135 L HN 0.565 nan 8.230 nan 0.000 0.439 136 E N 0.560 120.832 120.200 0.120 0.000 2.077 136 E HA -0.262 1.033 4.350 -5.091 0.000 0.193 136 E C 2.208 178.852 176.600 0.074 0.000 0.989 136 E CA 1.034 57.479 56.400 0.075 0.000 0.800 136 E CB 0.050 29.771 29.700 0.035 0.000 0.746 136 E HN 0.255 nan 8.360 nan 0.000 0.452 137 L N 0.683 121.973 121.223 0.112 0.000 2.017 137 L HA -0.147 1.138 4.340 -5.091 0.000 0.208 137 L C 2.131 179.111 176.870 0.183 0.000 1.073 137 L CA 1.797 56.729 54.840 0.153 0.000 0.745 137 L CB -0.941 41.250 42.059 0.221 0.000 0.894 137 L HN 0.265 nan 8.230 nan 0.000 0.432 138 F N 0.654 120.639 119.950 0.058 0.000 2.065 138 F HA -0.258 1.206 4.527 -5.105 0.000 0.298 138 F C 2.540 178.283 175.800 -0.096 0.000 1.112 138 F CA 2.005 59.960 58.000 -0.074 0.000 1.212 138 F CB -0.487 38.467 39.000 -0.076 0.000 0.975 138 F HN 0.037 nan 8.300 nan 0.000 0.476 139 R N 0.467 120.742 120.500 -0.375 0.000 2.091 139 R HA -0.186 1.100 4.340 -5.091 0.000 0.238 139 R C 2.475 178.570 176.300 -0.342 0.000 1.136 139 R CA 1.671 57.487 56.100 -0.472 0.000 0.959 139 R CB -0.647 29.547 30.300 -0.176 0.000 0.856 139 R HN 0.352 nan 8.270 nan 0.000 0.437 140 K N 1.038 121.331 120.400 -0.178 0.000 2.026 140 K HA -0.187 1.078 4.320 -5.091 0.000 0.208 140 K C 1.138 177.651 176.600 -0.145 0.000 1.048 140 K CA 1.957 58.170 56.287 -0.123 0.000 0.929 140 K CB -0.025 32.447 32.500 -0.045 0.000 0.713 140 K HN 0.025 nan 8.250 nan 0.000 0.439 141 D N 0.881 121.201 120.400 -0.133 0.000 2.123 141 D HA -0.104 1.481 4.640 -5.091 0.000 0.200 141 D C 1.933 178.098 176.300 -0.224 0.000 0.976 141 D CA 0.734 54.678 54.000 -0.094 0.000 0.831 141 D CB -0.098 40.740 40.800 0.064 0.000 0.974 141 D HN 0.271 nan 8.370 nan 0.000 0.469 142 I N 0.609 120.918 120.570 -0.434 0.000 2.315 142 I HA -0.233 0.883 4.170 -5.091 0.000 0.248 142 I C 2.107 177.820 176.117 -0.672 0.000 1.117 142 I CA 0.776 61.722 61.300 -0.590 0.000 1.404 142 I CB 0.086 37.582 38.000 -0.840 0.000 1.071 142 I HN -0.098 nan 8.210 nan 0.000 0.419 143 A N 0.646 123.154 122.820 -0.519 0.000 1.908 143 A HA -0.236 1.029 4.320 -5.091 0.000 0.218 143 A C 2.477 179.975 177.584 -0.143 0.000 1.181 143 A CA 1.878 53.727 52.037 -0.314 0.000 0.627 143 A CB -1.014 17.869 19.000 -0.195 0.000 0.818 143 A HN 0.527 nan 8.150 nan 0.000 0.445 144 A N -0.356 122.388 122.820 -0.127 0.000 1.883 144 A HA -0.179 1.086 4.320 -5.091 0.000 0.217 144 A C 2.091 179.663 177.584 -0.020 0.000 1.186 144 A CA 1.914 53.919 52.037 -0.053 0.000 0.624 144 A CB -0.393 18.584 19.000 -0.039 0.000 0.822 144 A HN 0.356 nan 8.150 nan 0.000 0.444 145 K N -0.963 119.407 120.400 -0.050 0.000 2.097 145 K HA -0.127 1.139 4.320 -5.091 0.000 0.206 145 K C 1.854 178.539 176.600 0.141 0.000 1.049 145 K CA 1.248 57.543 56.287 0.013 0.000 0.933 145 K CB -0.641 31.843 32.500 -0.026 0.000 0.717 145 K HN 0.619 nan 8.250 nan 0.000 0.442 146 Y N 1.510 121.818 120.300 0.014 0.000 2.114 146 Y HA -0.123 1.367 4.550 -5.100 0.000 0.284 146 Y C 2.248 178.169 175.900 0.035 0.000 1.143 146 Y CA 0.895 59.031 58.100 0.058 0.000 1.135 146 Y CB -0.591 37.863 38.460 -0.010 0.000 0.980 146 Y HN 0.046 nan 8.280 nan 0.000 0.499 147 K N 0.133 120.631 120.400 0.163 0.000 2.147 147 K HA -0.213 1.052 4.320 -5.091 0.000 0.205 147 K C 2.060 178.699 176.600 0.065 0.000 1.049 147 K CA 1.280 57.610 56.287 0.072 0.000 0.936 147 K CB -0.173 32.343 32.500 0.026 0.000 0.722 147 K HN 0.355 nan 8.250 nan 0.000 0.446 148 E N 0.891 121.132 120.200 0.070 0.000 2.130 148 E HA -0.194 1.101 4.350 -5.091 0.000 0.196 148 E C 1.186 177.823 176.600 0.063 0.000 0.998 148 E CA 1.038 57.472 56.400 0.056 0.000 0.806 148 E CB 0.123 29.854 29.700 0.052 0.000 0.738 148 E HN 0.264 nan 8.360 nan 0.000 0.459 149 L N -1.309 119.969 121.223 0.091 0.000 2.667 149 L HA 0.330 1.615 4.340 -5.091 0.000 0.232 149 L C 1.379 178.297 176.870 0.080 0.000 1.138 149 L CA 0.371 55.259 54.840 0.079 0.000 0.921 149 L CB 0.509 42.621 42.059 0.088 0.000 1.180 149 L HN 0.383 nan 8.230 nan 0.000 0.487 150 G N -0.148 108.702 108.800 0.083 0.000 2.199 150 G HA2 -0.378 0.527 3.960 -5.091 0.000 0.254 150 G HA3 -0.378 0.527 3.960 -5.091 0.000 0.254 150 G C 0.151 175.112 174.900 0.101 0.000 0.982 150 G CA -0.047 45.094 45.100 0.069 0.000 0.632 150 G HN 0.341 nan 8.290 nan 0.000 0.529 151 Y N 2.276 122.551 120.300 -0.041 0.000 2.650 151 Y HA 0.496 1.987 4.550 -5.098 0.000 0.342 151 Y C 1.305 177.156 175.900 -0.082 0.000 1.110 151 Y CA -0.457 57.574 58.100 -0.116 0.000 1.438 151 Y CB 0.850 39.154 38.460 -0.261 0.000 1.181 151 Y HN 0.122 nan 8.280 nan 0.000 0.526 152 Q N 5.028 124.696 119.800 -0.221 0.000 2.515 152 Q HA 0.183 1.468 4.340 -5.091 0.000 0.212 152 Q C 1.158 176.843 176.000 -0.525 0.000 0.970 152 Q CA 0.693 56.331 55.803 -0.276 0.000 0.941 152 Q CB -0.733 27.927 28.738 -0.129 0.000 0.998 152 Q HN 1.054 nan 8.270 nan 0.000 0.518 153 G N 0.000 108.000 108.800 -1.334 0.000 5.446 153 G HA2 0.000 0.905 3.960 -5.091 0.000 0.244 153 G HA3 0.000 0.905 3.960 -5.091 0.000 0.244 153 G CA 0.000 44.364 45.100 -1.226 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925